6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine

C29H32N2 — CID 130442188

IUPAC6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine
SMILESC=C(/C=C\C(=C/C)C1=CCCC=C1)C1=NCNC(C2=CC=C(C3=CC=CCC3)CC2)=C1
InChIInChI=1S/C29H32N2/c1-3-23(24-10-6-4-7-11-24)15-14-22(2)28-20-29(31-21-30-28)27-18-16-26(17-19-27)25-12-8-5-9-13-25/h3,5-6,8,10-12,14-16,18,20,31H,2,4,7,9,13,17,19,21H2,1H3/b15-14-,23-3+
InChIKeyHYFBUPAPRMHYFY-YCOKCAJGSA-N
MW408.59 g/mol
LogP7.13
Rot. Bonds6

About 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine

6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine (PubChem CID 130442188) has the molecular formula C29H32N2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine
PubChem CID130442188
Molecular FormulaC29H32N2
Molecular Weight408.59 g/mol
Exact Mass408.26
IUPAC Name6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine
SMILESC=C(/C=C\C(=C/C)C1=CCCC=C1)C1=NCNC(C2=CC=C(C3=CC=CCC3)CC2)=C1
InChIInChI=1S/C29H32N2/c1-3-23(24-10-6-4-7-11-24)15-14-22(2)28-20-29(31-21-30-28)27-18-16-26(17-19-27)25-12-8-5-9-13-25/h3,5-6,8,10-12,14-16,18,20,31H,2,4,7,9,13,17,19,21H2,1H3/b15-14-,23-3+
InChIKeyHYFBUPAPRMHYFY-YCOKCAJGSA-N
XLogP7.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine?
The IUPAC name of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine (CID 130442188) is 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine.
What is the SMILES notation for 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine?
The canonical SMILES for 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine is C=C(/C=C\C(=C/C)C1=CCCC=C1)C1=NCNC(C2=CC=C(C3=CC=CCC3)CC2)=C1.
What is the InChIKey of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine?
The InChIKey is HYFBUPAPRMHYFY-YCOKCAJGSA-N. The full InChI is InChI=1S/C29H32N2/c1-3-23(24-10-6-4-7-11-24)15-14-22(2)28-20-29(31-21-30-28)27-18-16-26(17-19-27)25-12-8-5-9-13-25/h3,5-6,8,10-12,14-16,18,20,31H,2,4,7,9,13,17,19,21H2,1H3/b15-14-,23-3+.
What are the key properties of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine?
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine has a molecular weight of 408.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[(3Z,5E)-5-cyclohexa-1,5-dien-1-ylhepta-1,3,5-trien-2-yl]-1,2-dihydropyrimidine is sourced from PubChem (CID 130442188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).